[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone

C20H27N5O — CID 109321867

IUPAC[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(C(=O)N3CCCC3)n2)cc1
InChIInChI=1S/C20H27N5O/c1-4-24(5-2)17-10-8-16(9-11-17)22-20-21-15(3)14-18(23-20)19(26)25-12-6-7-13-25/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,22,23)
InChIKeyMWGWITIKSHJLIO-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.61
Rot. Bonds6

About [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone

[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 109321867) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID109321867
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(C(=O)N3CCCC3)n2)cc1
InChIInChI=1S/C20H27N5O/c1-4-24(5-2)17-10-8-16(9-11-17)22-20-21-15(3)14-18(23-20)19(26)25-12-6-7-13-25/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,22,23)
InChIKeyMWGWITIKSHJLIO-UHFFFAOYSA-N
XLogP3.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dimethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321866
azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone
CID 109334514
[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321909
azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334507
N-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326748
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881
1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914934
[2-[4-(diethylamino)anilino]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249349
[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321853
N-[4-[[4-(4-formylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326521
azepan-1-yl-[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334510
(2-anilino-6-methylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 109326196

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 109321867) is [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone is CCN(CC)c1ccc(Nc2nc(C)cc(C(=O)N3CCCC3)n2)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MWGWITIKSHJLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-4-24(5-2)17-10-8-16(9-11-17)22-20-21-15(3)14-18(23-20)19(26)25-12-6-7-13-25/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,22,23).
What are the key properties of [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 353.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109321867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).